Ion Composition Elucidation (ICE)

Scientists using ICE to Identify Compounds

Hopefully, as we install the ICE computer code on other double focusing
mass spectrometers, additional groups will use ICE to identify compounds
found in environmental, biological, or other samples.

Even without the ICE code, one group of scientists has used the fundamental
data acquisition aspect of ICE, the monitoring of several m/z ratios across
individual mass peak profiles, to determine the compositions of the molecular
ion and fragment ions for a compound they found in seals, bird eggs, porpoises,
and human milk. Their work is reported in:

Recently, Vetter's group in Germany and Gribble's group at Dartmouth both
synthesized heptachloro-1'-methyl-1,2'-bipyrrole. Its structure was confirmed
using NMR and X-ray crystallography.

The mass spectrum and retention times on three capillary
GC columns with different polarities were consistent with those of compound
Q1. Q1 is a naturally occurring, bioaccumulative organohalogen compound.
For more detail, see: